Force Field Evaluations for Glycine Polymorphs and Solution Properties

18 force field variants, including 10 OPLS and 8 GAFF models, were evaluated and recalibrated for glycine molecular dynamics. James W. Meadows used multiobjective Bayesian optimization to improve predictions of crystal lattice energies, densities, and solution enthalpies. The dataset was published on figshare in April 2026.

Use Cases

• Compare predicted lattice energies and crystal densities for α-, β-, and γ-glycine polymorphs across 18 force field variants.
• Analyze solution densities and self-diffusion coefficients calculated in conjunction with three different water models.
• Validate the mechanical stability of glycine polymorphs over a range of temperatures using optimized force field parameters.
• Benchmark alchemical hydration free energy calculations to obtain solvation and solution enthalpies for glycine.

Strengths

• Evaluation of 18 distinct force field variants provides a broad comparison.
• Data includes crystal properties for all three ambient-pressure glycine polymorphs (α, β, γ).
• Parameters were recalibrated using a multiobjective Bayesian optimization framework.

Limitations

• The dataset is small at 1.4 MB, suggesting limited raw simulation data.
• Specific row counts and column names for the underlying data are unknown.
• Focus is exclusively on glycine, limiting direct applicability to other molecular systems.

Provenance

Source

figshare, authored by James W. Meadows.

Collection Method

Data generated from molecular dynamics simulations and computational chemistry calculations.

Freshness

Last updated April 2026.